1.0 2010-04-08 22:11:35 UTC 2019-11-26 03:11:05 UTC FDB015000 3-Mercapto-3-methyl-1-butanol Found in coffee volatiles, white wine and passion fruit. Flavouring agent for baked goods, meat products etc. 3-Mercapto-3-methyl-butan-1-ol 3-Mercapto-3-methylbutan-1-ol 3-Mercapto-3-methylbutanol 3-Methyl-3-sulfanyl-1-butanol 3-Methyl-3-sulfanylbutan-1-ol 3-Methyl-3-sulfanylbutanol-1-ol FEMA 3854 C5H12OS 120.213 120.060885696 3-methyl-3-sulfanylbutan-1-ol 3-mercapto-3-methylbutan-1-ol 34300-94-2 CC(C)(S)CCO InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 GBCGIJAYTBMFHI-UHFFFAOYSA-N belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. Alkylthiols Organic compounds Organosulfur compounds Thiols Alkylthiols Aliphatic acyclic compounds Hydrocarbon derivatives Primary alcohols Alcohol Aliphatic acyclic compound Alkylthiol Hydrocarbon derivative Organic oxygen compound Organooxygen compound Primary alcohol logp 1.36 ALOGPS logs -1.37 ALOGPS solubility 5.16e+00 g/l ALOGPS logp 0.59 ChemAxon pka_strongest_acidic 9.97 ChemAxon pka_strongest_basic -2.4 ChemAxon iupac 3-methyl-3-sulfanylbutan-1-ol ChemAxon average_mass 120.213 ChemAxon mono_mass 120.060885696 ChemAxon smiles CC(C)(S)CCO ChemAxon formula C5H12OS ChemAxon inchi InChI=1S/C5H12OS/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3 ChemAxon inchikey GBCGIJAYTBMFHI-UHFFFAOYSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 34.6 ChemAxon polarizability 13.66 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 133898 Specdb::NmrOneD 133899 Specdb::NmrOneD 133900 Specdb::NmrOneD 133901 Specdb::NmrOneD 133902 Specdb::NmrOneD 133903 Specdb::NmrOneD 133904 Specdb::NmrOneD 133905 Specdb::NmrOneD 133906 Specdb::NmrOneD 133907 Specdb::NmrOneD 133908 Specdb::NmrOneD 133909 Specdb::NmrOneD 133910 Specdb::NmrOneD 133911 Specdb::NmrOneD 133912 Specdb::NmrOneD 133913 Specdb::NmrOneD 133914 Specdb::NmrOneD 133915 Specdb::NmrOneD 133916 Specdb::NmrOneD 133917 Specdb::MsIr 7125 Specdb::MsIr 7126 Specdb::MsIr 7127 Specdb::CMs 10534 Specdb::CMs 44751 Specdb::CMs 146192 Specdb::MsMs 66831 Specdb::MsMs 66832 Specdb::MsMs 66833 Specdb::MsMs 124497 Specdb::MsMs 124498 Specdb::MsMs 124499 Specdb::MsMs 2286712 Specdb::MsMs 2286713 Specdb::MsMs 2286714 Specdb::MsMs 3082560 Specdb::MsMs 3082561 Specdb::MsMs 3082562 HMDB36149 #<Reference:0x000055ce3239f048> Alcoholic beverages Unknown generic Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Fruits Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390 meat broth meatbroth roasted spicy sweet vegetable